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location: Diff for "Change the amount of HF exchange in functionals"
Differences between revisions 3 and 4
⇤ ← Revision 3 as of 2014-10-13 05:50:54 →
Size: 319
Editor: 162
Comment:
← Revision 4 as of 2014-10-13 05:51:02 → ⇥
Size: 320
Editor: 162
Comment:
Deletions are marked like this. Additions are marked like this.
Line 22: Line 22:
||HF cX ||Etot(a.u.) ||w1(eV) ||w2(eV) || ||HF c_X ||Etot(a.u.) ||w1(eV) ||w2(eV) ||

Change the amount of HF exchange in functionals

Only for BLYP series: 

$scf
RKS
DFT
# new functional with cX*HF+(1-cX)*B88
VBLYP
hfexchange
0.0
charge
0
spin
1
THRESHCONV
1.d-12 1.d-10
OPTSCR
1
$end

HF c_X

Etot(a.u.)

w1(eV)

w2(eV)

0.0

-114.58954137

3.1626

5.5590

Change the amount of HF exchange in functionals (last edited 2014-10-13 06:12:33 by 162)